9V5K

Crystal Structure of Nur77 LBD in complex with N-(2'-(methyl(pentyl)amino)-[4,4'-bipyridin]-2-yl)cinnamamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	74.713, 76.317, 128.671
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.370
Rwork	0.227
R-free	0.26180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.519
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.370	2.370
Number of reflections	29431	4211
<I/σ(I)>	6.4
Completeness [%]	96.1
Redundancy	7.2
CC(1/2)	0.972	0.455

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	PEG4000, Sodium citrate, Glycerol